methyl (3S)-2-[[3-(3-methylphenyl)-2-sulfanylidenebenzimidazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

C26H26N3O2S+ — CID 2078009

IUPACmethyl (3S)-2-[[3-(3-methylphenyl)-2-sulfanylidenebenzimidazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2C[NH+]1Cn1c(=S)n(-c2cccc(C)c2)c2ccccc21
InChIInChI=1S/C26H25N3O2S/c1-18-8-7-11-21(14-18)29-23-13-6-5-12-22(23)28(26(29)32)17-27-16-20-10-4-3-9-19(20)15-24(27)25(30)31-2/h3-14,24H,15-17H2,1-2H3/p+1/t24-/m0/s1
InChIKeyIQGMYNLSGUKWTK-DEOSSOPVSA-O
MW444.58 g/mol
LogP3.61
Rot. Bonds4

About methyl (3S)-2-[[3-(3-methylphenyl)-2-sulfanylidenebenzimidazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

methyl (3S)-2-[[3-(3-methylphenyl)-2-sulfanylidenebenzimidazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (PubChem CID 2078009) has the molecular formula C26H26N3O2S+ and a molecular weight of 444.58 g/mol. Its IUPAC name is methyl (3S)-2-[[3-(3-methylphenyl)-2-sulfanylidenebenzimidazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-[[3-(3-methylphenyl)-2-sulfanylidenebenzimidazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
PubChem CID2078009
Molecular FormulaC26H26N3O2S+
Molecular Weight444.58 g/mol
Exact Mass444.17
IUPAC Namemethyl (3S)-2-[[3-(3-methylphenyl)-2-sulfanylidenebenzimidazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2C[NH+]1Cn1c(=S)n(-c2cccc(C)c2)c2ccccc21
InChIInChI=1S/C26H25N3O2S/c1-18-8-7-11-21(14-18)29-23-13-6-5-12-22(23)28(26(29)32)17-27-16-20-10-4-3-9-19(20)15-24(27)25(30)31-2/h3-14,24H,15-17H2,1-2H3/p+1/t24-/m0/s1
InChIKeyIQGMYNLSGUKWTK-DEOSSOPVSA-O
XLogP3.61
TPSA40.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylphenyl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione
CID 7911179
methyl (3R)-2-[2-(4-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758527
methyl (3R)-2-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 2426687
methyl (3S)-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8693676
methyl (3R)-2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758361
methyl (3R)-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8693888
methyl (3S)-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8693882
methyl (3R)-2-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758535
methyl (3R)-2-[2-(2-cyanoanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758515
methyl (3S)-2-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758609
methyl (3S)-2-[2-oxo-2-(propylcarbamoylamino)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758343
methyl (3S)-2-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758657

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[[3-(3-methylphenyl)-2-sulfanylidenebenzimidazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The IUPAC name of methyl (3S)-2-[[3-(3-methylphenyl)-2-sulfanylidenebenzimidazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (CID 2078009) is methyl (3S)-2-[[3-(3-methylphenyl)-2-sulfanylidenebenzimidazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-[[3-(3-methylphenyl)-2-sulfanylidenebenzimidazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The canonical SMILES for methyl (3S)-2-[[3-(3-methylphenyl)-2-sulfanylidenebenzimidazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is COC(=O)[C@@H]1Cc2ccccc2C[NH+]1Cn1c(=S)n(-c2cccc(C)c2)c2ccccc21.
What is the InChIKey of methyl (3S)-2-[[3-(3-methylphenyl)-2-sulfanylidenebenzimidazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The InChIKey is IQGMYNLSGUKWTK-DEOSSOPVSA-O. The full InChI is InChI=1S/C26H25N3O2S/c1-18-8-7-11-21(14-18)29-23-13-6-5-12-22(23)28(26(29)32)17-27-16-20-10-4-3-9-19(20)15-24(27)25(30)31-2/h3-14,24H,15-17H2,1-2H3/p+1/t24-/m0/s1.
What are the key properties of methyl (3S)-2-[[3-(3-methylphenyl)-2-sulfanylidenebenzimidazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
methyl (3S)-2-[[3-(3-methylphenyl)-2-sulfanylidenebenzimidazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate has a molecular weight of 444.58 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-[[3-(3-methylphenyl)-2-sulfanylidenebenzimidazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is sourced from PubChem (CID 2078009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).